1-(2-butylsulfanyl-3-decoxypropyl)imidazole

C20H38N2OS — CID 21423912

IUPAC1-(2-butylsulfanyl-3-decoxypropyl)imidazole
SMILESCCCCCCCCCCOCC(Cn1ccnc1)SCCCC
InChIInChI=1S/C20H38N2OS/c1-3-5-7-8-9-10-11-12-15-23-18-20(24-16-6-4-2)17-22-14-13-21-19-22/h13-14,19-20H,3-12,15-18H2,1-2H3
InChIKeyADVYYABXQVJQTC-UHFFFAOYSA-N
MW354.60 g/mol
LogP5.94
Rot. Bonds17

About 1-(2-butylsulfanyl-3-decoxypropyl)imidazole

1-(2-butylsulfanyl-3-decoxypropyl)imidazole (PubChem CID 21423912) has the molecular formula C20H38N2OS and a molecular weight of 354.60 g/mol. Its IUPAC name is 1-(2-butylsulfanyl-3-decoxypropyl)imidazole.

Molecular Properties

Compound Name1-(2-butylsulfanyl-3-decoxypropyl)imidazole
PubChem CID21423912
Molecular FormulaC20H38N2OS
Molecular Weight354.60 g/mol
Exact Mass354.27
IUPAC Name1-(2-butylsulfanyl-3-decoxypropyl)imidazole
SMILESCCCCCCCCCCOCC(Cn1ccnc1)SCCCC
InChIInChI=1S/C20H38N2OS/c1-3-5-7-8-9-10-11-12-15-23-18-20(24-16-6-4-2)17-22-14-13-21-19-22/h13-14,19-20H,3-12,15-18H2,1-2H3
InChIKeyADVYYABXQVJQTC-UHFFFAOYSA-N
XLogP5.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanyl-3-decoxypropyl)imidazole?
The IUPAC name of 1-(2-butylsulfanyl-3-decoxypropyl)imidazole (CID 21423912) is 1-(2-butylsulfanyl-3-decoxypropyl)imidazole.
What is the SMILES notation for 1-(2-butylsulfanyl-3-decoxypropyl)imidazole?
The canonical SMILES for 1-(2-butylsulfanyl-3-decoxypropyl)imidazole is CCCCCCCCCCOCC(Cn1ccnc1)SCCCC.
What is the InChIKey of 1-(2-butylsulfanyl-3-decoxypropyl)imidazole?
The InChIKey is ADVYYABXQVJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2OS/c1-3-5-7-8-9-10-11-12-15-23-18-20(24-16-6-4-2)17-22-14-13-21-19-22/h13-14,19-20H,3-12,15-18H2,1-2H3.
What are the key properties of 1-(2-butylsulfanyl-3-decoxypropyl)imidazole?
1-(2-butylsulfanyl-3-decoxypropyl)imidazole has a molecular weight of 354.60 g/mol, XLogP of 5.94, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanyl-3-decoxypropyl)imidazole is sourced from PubChem (CID 21423912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).